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Showing structure for BMDB0064121 (Tyrosyl-Lysine)
19786231 -OEChem-09042101513D 45 45 0 1 0 0 0 0 0999 V2000 -2.3326 -1.2809 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 3.5202 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 2.1576 1.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 -0.5859 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 0.1192 0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1661 -3.0224 0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 3.4440 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 1.8691 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 1.3559 -0.5312 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3074 2.1541 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 2.7177 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 -2.2814 0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7681 -3.2002 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -1.1185 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 2.9444 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 2.3593 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -2.5027 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -1.8486 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -2.5127 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 -1.2046 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 -1.8688 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 -1.2147 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2883 1.1327 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 2.7872 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 1.2075 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 2.8693 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 1.2301 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 2.0265 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 3.6645 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -1.9147 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 0.1622 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -3.6051 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -4.0753 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 2.0038 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 3.6596 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -3.8245 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 -2.4347 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.8385 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -3.0168 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 4.3329 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 3.6376 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -0.6969 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -1.8829 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 4.1608 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -0.6884 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19786231 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 51 75 11 15 79 41 90 19 70 50 69 44 42 101 31 16 23 95 94 49 64 72 25 28 98 68 43 102 12 61 78 9 46 13 62 17 21 56 52 35 10 24 87 54 58 14 26 38 63 60 22 32 8 74 83 29 57 93 85 103 20 86 7 65 59 18 4 96 30 33 92 67 82 81 3 84 71 6 34 89 73 91 27 5 37 2 39 88 76 99 45 100 47 66 53 77 55 97 36 48 80 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 12 0.33 13 0.14 14 0.57 15 0.27 16 0.66 17 -0.14 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.08 3 -0.57 31 0.37 36 0.36 37 0.36 38 0.15 39 0.15 4 -0.53 40 0.36 41 0.36 42 0.15 43 0.15 44 0.5 45 0.45 5 -0.73 6 -0.99 7 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 3 16 anion 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 012DE9F700000001 > <PUBCHEM_MMFF94_ENERGY> 30.1397 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.88 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17907017279256922879 1100329 8 18338237047163511764 11578080 2 17098301403114583678 12553582 1 18051123697236822716 12633257 1 18192980527162605632 13122387 1 17907015075902185824 13140716 1 18411141333368122656 14178342 30 18338797935069115416 15420108 30 17913509092825253171 19930381 70 17617091413284042865 20600515 1 17984706610918819444 20905425 154 18196660811434225870 23558518 356 18335709402394882340 3797600 57 16957657261404301823 44154327 71 17977667502616619822 49207404 50 17613178273239238523 5939293 188 18196086638789477012 6438718 38 18129934573043826231 > <PUBCHEM_SHAPE_MULTIPOLES> 414.33 5.88 5.56 1.18 1.25 2.31 -0.03 2.53 0.81 0.13 0.83 -0.13 -0.23 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 836.044 > <PUBCHEM_SHAPE_VOLUME> 241.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064121 (Tyrosyl-Lysine)
